(3R,5S,9aR)-5-Methyl-3-(non-8-yn-1-yl)octahydro-1H-pyrrolo[1,2-a]azepine
| Internal ID | 703995ca-fd7d-4d9c-8d84-3eb895c3027d |
| Taxonomy | Organoheterocyclic compounds > Pyrroloazepines |
| IUPAC Name | 5-methyl-3-non-8-ynyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H33N/c1-3-4-5-6-7-8-9-13-18-15-16-19-14-11-10-12-17(2)20(18)19/h1,17-19H,4-16H2,2H3 |
| InChI Key | JBGQTVGTHWMPST-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H33N |
| Molecular Weight | 275.50 g/mol |
| Exact Mass | 275.261300057 g/mol |
| Topological Polar Surface Area (TPSA) | 3.20 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.15 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| JBGQTVGTHWMPST-UHFFFAOYSA-N |
| (3R,5S,9aR)-5-Methyl-3-(non-8-yn-1-yl)octahydro-1H-pyrrolo[1,2-a]azepine |
![2D Structure of (3R,5S,9aR)-5-Methyl-3-(non-8-yn-1-yl)octahydro-1H-pyrrolo[1,2-a]azepine](https://plantaedb.com/storage/docs/compounds/2023/11/3r5s9ar-5-methyl-3-non-8-yn-1-yloctahydro-1h-pyrrolo12-aazepine.jpg "2D Structure of (3R,5S,9aR)-5-Methyl-3-(non-8-yn-1-yl)octahydro-1H-pyrrolo[1,2-a]azepine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.7911 | 79.11% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.7635 | 76.35% |
| OATP2B1 inhibitior | - | 0.8517 | 85.17% |
| OATP1B1 inhibitior | + | 0.9232 | 92.32% |
| OATP1B3 inhibitior | + | 0.9525 | 95.25% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6786 | 67.86% |
| P-glycoprotein inhibitior | - | 0.9094 | 90.94% |
| P-glycoprotein substrate | - | 0.6765 | 67.65% |
| CYP3A4 substrate | + | 0.5465 | 54.65% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | + | 0.6462 | 64.62% |
| CYP3A4 inhibition | - | 0.9639 | 96.39% |
| CYP2C9 inhibition | - | 0.8029 | 80.29% |
| CYP2C19 inhibition | - | 0.7448 | 74.48% |
| CYP2D6 inhibition | - | 0.8908 | 89.08% |
| CYP1A2 inhibition | - | 0.7444 | 74.44% |
| CYP2C8 inhibition | - | 0.7650 | 76.50% |
| CYP inhibitory promiscuity | - | 0.7530 | 75.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5405 | 54.05% |
| Eye corrosion | - | 0.6575 | 65.75% |
| Eye irritation | + | 0.5394 | 53.94% |
| Skin irritation | + | 0.5080 | 50.80% |
| Skin corrosion | + | 0.5828 | 58.28% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4866 | 48.66% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7940 | 79.40% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6313 | 63.13% |
| Acute Oral Toxicity (c) | III | 0.5575 | 55.75% |
| Estrogen receptor binding | - | 0.5894 | 58.94% |
| Androgen receptor binding | - | 0.8283 | 82.83% |
| Thyroid receptor binding | + | 0.6578 | 65.78% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7764 | 77.64% |
| PPAR gamma | - | 0.7390 | 73.90% |
| Honey bee toxicity | - | 0.9090 | 90.90% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6921 | 69.21% |
| Fish aquatic toxicity | + | 0.8382 | 83.82% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.68% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.54% | 96.09% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 92.30% | 91.76% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.53% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.27% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.89% | 89.63% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 89.56% | 97.47% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.20% | 93.67% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 88.66% | 95.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.43% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.20% | 96.43% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.43% | 99.18% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.18% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.15% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.06% | 97.25% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.72% | 95.36% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.70% | 96.61% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 82.20% | 95.27% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.08% | 89.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.88% | 96.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.04% | 92.50% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.48% | 90.24% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 80.07% | 99.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 85168356 |
| LOTUS | LTS0020283 |
| wikiData | Q105124322 |